Designing benzothiadiazole based non-fullerene acceptors with high open circuit voltage and higher LUMO level to increase the efficiency of organic solar cells

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

End-capped Modification of Dithienosilole Based Small Donor Molecules for High Performance Organic Solar Cells Using DFT Approach

Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications

A recently synthesized photoactive donor named fluorinated thienyl–substituted benzodithiophene (DRTB-FT), modified with four novel end capped acceptor molecules, has been investigated through different electrical, quantum, and spectrochemical techniques for its enhanced electro-optical and photovoltaic properties. DRTB-FT was connected to 2-methylenemalononitrile (D-1), 2-methylene-3-oxobutanenitrile (D-2), 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene) malononitrile (D-3), and 3-methyl-5methylene-2-thioxothiazolidin-4-one (D-4) as terminal acceptor moieties. The architectural D-1 and D-3 molecules owe reduced optical band gap of 2.45 and 2.28 eV benefited from A-D-A configuration and have broaden maximum absorption band (λmax) at 617 and 602 nm in polar organic solvent (chloroform). Reduced optical band gap sets the ease for enhanced absorption. Reorganization energy of electron (λe) of D-3 molecule (0.00397 eV) was smaller among all which disclosed its greater mobility of conducting electrons (ICT). Larger values of dipole moment (μ) of D-1 (5.939 Debye) and D-3 (3.661 Debye) molecules in comparison to R indicated greater solubilities of the targeted molecules. Among the tailored molecules, D-3 showed the lowest binding energy of 0.25 eV in solvent phase and 0.08 eV in gaseous phase. The voltaic strength of the designed molecules was examined with respect to fullerene derivative (PC61BM) which exposed that D-1 is the best choice for achieving higher PCE. TDM (transition density matrix), DOS (density of states) analysis, and binding energies all were estimated at MPW1PW91/6-31G (d, p) level of DFT (density functional theory).

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Designing and Theoretical study of fluorinated small molecule donor materials for organic solar cells

In this paper, four small molecules B1, B2, B3 and B4 based on donor–acceptor–donor–acceptor–donor (D-A-D-A-D) combination were designed by making structural modifications in R. The designed molecu...

Rabia Saleem

Papers

Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

Designing and Theoretical study of fluorinated small molecule donor materials for organic solar cells

Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI) Based Donor Materials for Small Molecule Organic Solar Cells